One- and two-center energy components in the atoms in molecules theory

The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can...

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Detalles Bibliográficos
Autores: Salvador Sedano, Pedro, Duran i Portas, Miquel, Mayer, István
Tipo de recurso: artículo
Fecha de publicación:2001
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/3283
Acceso en línea:http://hdl.handle.net/10256/3283
Access Level:acceso abierto
Palabra clave:Àtoms
Molècules
Orbitals moleculars
Teoria molecular
Atoms
Molecules
Molecular orbitals
Molecular Theory
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spelling One- and two-center energy components in the atoms in molecules theorySalvador Sedano, PedroDuran i Portas, MiquelMayer, IstvánÀtomsMolèculesOrbitals molecularsTeoria molecularAtomsMoleculesMolecular orbitalsMolecular TheoryThe energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical conceptsThis research was supported in part by the Improving the Human Potential Program, Access to Research Infrastructures, under Contract No. HPRI-1999-CT-00071 ‘‘Access to CESCA and CEPBA Large Scale Facilities’’ established between The European Community and CESCA–CEPBA, making possible a short stay of I.M. in Girona, during which this work has been performed. He acknowledges this support and the warm hospitality of the members of the Girona group. Furthermore, this work has been partially funded through the Spanish DGES Project No. PB98-0457-C02-01. P.S. acknowledges the financial support by CIRIT Grant No. 1998F1-00564. I.M. acknowledges the continuous support of the Hungarian Scientific Research Fund ~Grant No. T29716!American Institute of PhysicsDirección General de Enseñanza Superior e Investigación Científica (España)2001info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10256/3283http://hdl.handle.net/10256/3283© Journal of Chemical Physics, 2007, vol. 115, núm. 3, p. 1153-1157Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.1381407info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690DGESIC/PN 1999-2002/PB98-0457-C02-01Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/32832026-05-29T05:05:01Z
dc.title.none.fl_str_mv One- and two-center energy components in the atoms in molecules theory
title One- and two-center energy components in the atoms in molecules theory
spellingShingle One- and two-center energy components in the atoms in molecules theory
Salvador Sedano, Pedro
Àtoms
Molècules
Orbitals moleculars
Teoria molecular
Atoms
Molecules
Molecular orbitals
Molecular Theory
title_short One- and two-center energy components in the atoms in molecules theory
title_full One- and two-center energy components in the atoms in molecules theory
title_fullStr One- and two-center energy components in the atoms in molecules theory
title_full_unstemmed One- and two-center energy components in the atoms in molecules theory
title_sort One- and two-center energy components in the atoms in molecules theory
dc.creator.none.fl_str_mv Salvador Sedano, Pedro
Duran i Portas, Miquel
Mayer, István
author Salvador Sedano, Pedro
author_facet Salvador Sedano, Pedro
Duran i Portas, Miquel
Mayer, István
author_role author
author2 Duran i Portas, Miquel
Mayer, István
author2_role author
author
dc.contributor.none.fl_str_mv Dirección General de Enseñanza Superior e Investigación Científica (España)
dc.subject.none.fl_str_mv Àtoms
Molècules
Orbitals moleculars
Teoria molecular
Atoms
Molecules
Molecular orbitals
Molecular Theory
topic Àtoms
Molècules
Orbitals moleculars
Teoria molecular
Atoms
Molecules
Molecular orbitals
Molecular Theory
description The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts
publishDate 2001
dc.date.none.fl_str_mv 2001
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/3283
http://hdl.handle.net/10256/3283
url http://hdl.handle.net/10256/3283
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.1381407
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
DGESIC/PN 1999-2002/PB98-0457-C02-01
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv © Journal of Chemical Physics, 2007, vol. 115, núm. 3, p. 1153-1157
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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